tert-butyl (3R)-3-[[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate

C27H29ClN6O3S — CID 90414159

IUPACtert-butyl (3R)-3-[[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](C(=O)Nc2cc(-c3ccc4ncn(Cc5cscn5)c4c3)c(Cl)cn2)C1
InChIInChI=1S/C27H29ClN6O3S/c1-27(2,3)37-26(36)33-8-4-5-18(12-33)25(35)32-24-10-20(21(28)11-29-24)17-6-7-22-23(9-17)34(15-30-22)13-19-14-38-16-31-19/h6-7,9-11,14-16,18H,4-5,8,12-13H2,1-3H3,(H,29,32,35)/t18-/m1/s1
InChIKeyNZBCXRUCFIOVSN-GOSISDBHSA-N
MW553.09 g/mol
LogP5.84
Rot. Bonds5

About tert-butyl (3R)-3-[[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 90414159) has the molecular formula C27H29ClN6O3S and a molecular weight of 553.09 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
PubChem CID90414159
Molecular FormulaC27H29ClN6O3S
Molecular Weight553.09 g/mol
Exact Mass552.17
IUPAC Nametert-butyl (3R)-3-[[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](C(=O)Nc2cc(-c3ccc4ncn(Cc5cscn5)c4c3)c(Cl)cn2)C1
InChIInChI=1S/C27H29ClN6O3S/c1-27(2,3)37-26(36)33-8-4-5-18(12-33)25(35)32-24-10-20(21(28)11-29-24)17-6-7-22-23(9-17)34(15-30-22)13-19-14-38-16-31-19/h6-7,9-11,14-16,18H,4-5,8,12-13H2,1-3H3,(H,29,32,35)/t18-/m1/s1
InChIKeyNZBCXRUCFIOVSN-GOSISDBHSA-N
XLogP5.84
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.09
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 3-[[5-chloro-4-[1-[(3-fluorophenyl)methyl]-3-formylpyrrolo[3,2-b]pyridin-6-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 90413521
tert-butyl 3-[[5-chloro-4-(2-ethyl-3-fluorophenyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 123166458
tert-butyl 3-[[5-chloro-4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-ylmethyl)amino]phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 67033613
N-[5-chloro-4-[3-[(4-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
CID 140653411
tert-butyl (3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 67043985
N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-3-(3-hydroxyazetidine-1-carbonyl)cyclohexane-1-carboxamide
CID 90413203
tert-butyl (3R)-3-[(4-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 41083455
N-[5-chloro-4-[3-(2-pyridin-3-ylethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
CID 140653382
(3R)-N-[5-chloro-4-[3-(2-pyridin-3-ylethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
CID 86299078
tert-butyl 3-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 58563967
tert-butyl 3-[(1-methylpyrazol-3-yl)carbamoyl]piperidine-1-carboxylate
CID 18152683
methyl 3-[[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 77401600

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate (CID 90414159) is tert-butyl (3R)-3-[[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)Nc2cc(-c3ccc4ncn(Cc5cscn5)c4c3)c(Cl)cn2)C1.
What is the InChIKey of tert-butyl (3R)-3-[[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is NZBCXRUCFIOVSN-GOSISDBHSA-N. The full InChI is InChI=1S/C27H29ClN6O3S/c1-27(2,3)37-26(36)33-8-4-5-18(12-33)25(35)32-24-10-20(21(28)11-29-24)17-6-7-22-23(9-17)34(15-30-22)13-19-14-38-16-31-19/h6-7,9-11,14-16,18H,4-5,8,12-13H2,1-3H3,(H,29,32,35)/t18-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 553.09 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 90414159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).